/**************************************************************************/
/**************************************************************************/
/**************************   "steric"   **********************************/
/**************************************************************************/
/*************     Program to calculate ligand cone    ********************/
/*************     angles as a measure of steric size  ********************/
/**************************************************************************/
/**************************************************************************/

/**************************************************************************/
/******************  Atom manipulation functions **************************/
/**************************************************************************/
/******************        This module is        **************************/
/******************      system independant      **************************/
/**************************************************************************/

/* shelx line types                                                       */

#define BAD 0
#define ATM 1
#define TIT 2
#define CEL 3
#define LAT 4
#define SYM 5
#define END 6

/* symmetry operator types                                                */

#define S_NORM  0                  /* normal symmetry operator            */
#define S_CENT  1                  /* centring operator                   */

/* parameters for distance determination of bonds                         */

#define BOND_MINF  0.7            /* fraction of covalent radius to use  */
#define BOND_MAXF  1.3            /* fraction of covalent radius to use  */

/* crystal related functions                                              */

int Identity_Operator(Symm *symm);
int Convert_to_Cartesian(Mol *M);
int Create_Unit_Cell_Atoms(Mol *M);
int Remove_Duplicate_Atoms(Mol *M, Set *set);
int Find_All_Bonds(Mol *M, Set *set, int gnum, unsigned mode);
int Perform_Symmetry(Mol *M, Symm *S);
int Get_Lattice(Mol *M, char *line, unsigned mode);
int Get_Cell_Parameters(Mol *M, char *line, unsigned mode);
int Get_Atom_Coordinates(Mol *M, char *line, unsigned mode);
int Get_Symmetry_Operator(Mol *M, char *line, unsigned mode, unsigned type);
int Transform_Data(Mol *M, char *SS, Set *set);
int Expand_Data(Mol *M, Set *set);
int Box_Atoms(Mol *M, char *line, Set *set);
int Shelx_Card_Type(char *line);
int End_Fractional_Coordinates(Mol *M);

int Calculate_Free_Unit_Cell_Volume(Mol *M, char *line, Set *set);
int Calculate_Group_Volume(Mol *M, char *argline, Set *set, unsigned mode);
int Exclude_Atoms_Outside_Groups(Mol *M, Set *set, char *argline);

/**************************************************************************/
/***************************  The End ... *********************************/
/**************************************************************************/